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Database: PDB
Entry: 1KA6
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Original site: 1KA6 
HEADER    IMMUNE SYSTEM                           31-OCT-01   1KA6              
TITLE     SAP/SH2D1A BOUND TO PEPTIDE N-PY                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SH2 DOMAIN PROTEIN 1A;                                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: SLAM-ASSOCIATED PROTEIN;                                    
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: PEPTIDE N-PY;                                              
COMPND   8 CHAIN: B;                                                            
COMPND   9 FRAGMENT: CYTOPLASMIC REGION (RESIDUES 275-282);                     
COMPND  10 SYNONYM: SIGNALING LYMPHOCYTIC ACTIVATION MOLECULE;                  
COMPND  11 ENGINEERED: YES;                                                     
COMPND  12 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET3A;                                    
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES;                                                      
SOURCE  12 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED               
SOURCE  13 (SOLID PHASE SYNTHESIS). THE SEQUENCE OF THE PEPTIDE IS              
SOURCE  14 NATURALLY FOUND IN HOMO SAPIENS (HUMAN).                             
KEYWDS    SH2 DOMAIN, PROTEIN-PEPTIDE COMPLEX, IMMUNE SYSTEM                    
EXPDTA    SOLUTION NMR                                                          
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    P.M.HWANG,C.LI,M.MORRA,J.LILLYWHITE,F.GERTLER,C.TERHORST,             
AUTHOR   2 L.E.KAY,T.PAWSON,J.FORMAN-KAY,S.-C.LI                                
REVDAT   4   24-FEB-09 1KA6    1       VERSN                                    
REVDAT   3   30-SEP-03 1KA6    1       JRNL   DBREF                             
REVDAT   2   28-AUG-02 1KA6    1       JRNL                                     
REVDAT   1   07-NOV-01 1KA6    0                                                
JRNL        AUTH   P.M.HWANG,C.LI,M.MORRA,J.LILLYWHITE,D.R.MUHANDIRAM,          
JRNL        AUTH 2 F.GERTLER,C.TERHORST,L.E.KAY,T.PAWSON,                       
JRNL        AUTH 3 J.D.FORMAN-KAY,S.C.LI                                        
JRNL        TITL   A "THREE-PRONGED" BINDING MECHANISM FOR THE                  
JRNL        TITL 2 SAP/SH2D1A SH2 DOMAIN: STRUCTURAL BASIS AND                  
JRNL        TITL 3 RELEVANCE TO THE XLP SYNDROME.                               
JRNL        REF    EMBO J.                       V.  21   314 2002              
JRNL        REFN                   ISSN 0261-4189                               
JRNL        PMID   11823424                                                     
JRNL        DOI    10.1093/EMBOJ/21.3.314                                       
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA 1.0                                             
REMARK   3   AUTHORS     : NILGES                                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1KA6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-NOV-01.                  
REMARK 100 THE RCSB ID CODE IS RCSB014752.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : 120 MM                             
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM SAP U-15N, 13C; 1MM N-        
REMARK 210                                   PY; 20 MM PHOSPHATE BUFFER,        
REMARK 210                                   100MM NACL                         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_15N,13C-SEPARATED NOESY,        
REMARK 210                                   3D_HNHB, 3D_HN(CO)HB               
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : ARIA 1.0, NMRPIPE 1.8,             
REMARK 210                                   NMRVIEW 3.0                        
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR      
REMARK 210  SPECTROSCOPY.                                                       
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465     RES C SSSEQI                                                     
REMARK 465     ALA A   108                                                      
REMARK 465     ARG A   109                                                      
REMARK 465     SER A   110                                                      
REMARK 465     THR A   111                                                      
REMARK 465     GLN A   112                                                      
REMARK 465     GLY A   113                                                      
REMARK 465     THR A   114                                                      
REMARK 465     THR A   115                                                      
REMARK 465     GLY A   116                                                      
REMARK 465     ILE A   117                                                      
REMARK 465     ARG A   118                                                      
REMARK 465     GLU A   119                                                      
REMARK 465     ASP A   120                                                      
REMARK 465     PRO A   121                                                      
REMARK 465     ASP A   122                                                      
REMARK 465     VAL A   123                                                      
REMARK 465     CYS A   124                                                      
REMARK 465     LEU A   125                                                      
REMARK 465     LYS A   126                                                      
REMARK 465     ALA A   127                                                      
REMARK 465     PRO A   128                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    VAL A   6       49.60    -83.88                                   
REMARK 500    TYR A  47      115.28   -164.34                                   
REMARK 500    THR A  68     -157.65   -109.32                                   
REMARK 500    ASP A  91       73.71     57.74                                   
REMARK 500    GLN A  92       11.11   -144.33                                   
REMARK 500    GLN A  99      -22.16   -152.61                                   
REMARK 500    SER A 106       10.48   -151.55                                   
REMARK 500    LYS B 276      -74.57   -165.02                                   
REMARK 500    SER B 277      101.73   -167.26                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 B 283                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1KA7   RELATED DB: PDB                                   
REMARK 900 SAP/SH2D1A BOUND TO PEPTIDE N-Y-C                                    
DBREF  1KA6 A    1   128  UNP    O60880   SH21A_HUMAN      1    128             
DBREF  1KA6 B  275   282  UNP    Q13291   SLAF1_HUMAN    275    282             
SEQADV 1KA6 ARG B  275  UNP  Q13291    LYS   275 ENGINEERED                     
SEQADV 1KA6 PTR B  281  UNP  Q13291    TYR   281 MODIFIED RESIDUE               
SEQRES   1 A  128  MET ASP ALA VAL ALA VAL TYR HIS GLY LYS ILE SER ARG          
SEQRES   2 A  128  GLU THR GLY GLU LYS LEU LEU LEU ALA THR GLY LEU ASP          
SEQRES   3 A  128  GLY SER TYR LEU LEU ARG ASP SER GLU SER VAL PRO GLY          
SEQRES   4 A  128  VAL TYR CYS LEU CYS VAL LEU TYR HIS GLY TYR ILE TYR          
SEQRES   5 A  128  THR TYR ARG VAL SER GLN THR GLU THR GLY SER TRP SER          
SEQRES   6 A  128  ALA GLU THR ALA PRO GLY VAL HIS LYS ARG TYR PHE ARG          
SEQRES   7 A  128  LYS ILE LYS ASN LEU ILE SER ALA PHE GLN LYS PRO ASP          
SEQRES   8 A  128  GLN GLY ILE VAL ILE PRO LEU GLN TYR PRO VAL GLU LYS          
SEQRES   9 A  128  LYS SER SER ALA ARG SER THR GLN GLY THR THR GLY ILE          
SEQRES  10 A  128  ARG GLU ASP PRO ASP VAL CYS LEU LYS ALA PRO                  
SEQRES   1 B    9  ARG LYS SER LEU THR ILE PTR ALA NH2                          
MODRES 1KA6 PTR B  281  TYR  O-PHOSPHOTYROSINE                                  
HET    PTR  B 281      24                                                       
HET    NH2  B 283       3                                                       
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETNAM     NH2 AMINO GROUP                                                      
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   2  PTR    C9 H12 N O6 P                                                
FORMUL   2  NH2    H2 N                                                         
HELIX    1   1 SER A   12  GLY A   24  1                                  13    
HELIX    2   2 LYS A   79  PHE A   87  1                                   9    
SHEET    1   A 5 TYR A  29  ASP A  33  0                                        
SHEET    2   A 5 TYR A  41  LEU A  46 -1  O  CYS A  42   N  ARG A  32           
SHEET    3   A 5 ILE A  51  GLN A  58 -1  O  VAL A  56   N  TYR A  41           
SHEET    4   A 5 TRP A  64  GLU A  67 -1  O  GLU A  67   N  ARG A  55           
SHEET    5   A 5 TYR A  76  PHE A  77 -1  O  PHE A  77   N  TRP A  64           
LINK         C   ALA B 282                 N   NH2 B 283     1555   1555  1.33  
LINK         C   ILE B 280                 N   PTR B 281     1555   1555  1.33  
LINK         C   PTR B 281                 N   ALA B 282     1555   1555  1.33  
SITE     1 AC1  2 THR A  68  ALA B 282                                          
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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